11996452
 OpenBabel05082101313D

 42 44  0  0  1  0  0  0  0  0999 V2000
    3.2932    0.9393   -0.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9521    0.0108    0.4921 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2453    0.7050    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146    1.5171    0.4365 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1903   -0.7348   -0.5705 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3388   -0.4378   -0.5882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2659    2.2188   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2761   -2.2692   -0.4407 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8920    0.8596    0.0737 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0199   -1.7398   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    2.1729   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    0.6277   -1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3941    0.7346    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -2.6115    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5987   -2.8361    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    0.8435    1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8599   -0.4315    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    2.0589    1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -0.5047   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186   -0.3641   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    3.2672   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551    1.8407   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0807   -2.7036   -1.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -1.5933    0.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -2.2474   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    2.4451   -1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    2.9932    0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    1.4158   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -0.3261   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    0.7311   -2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0199    1.6167    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0547    0.7657    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169   -0.1586    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611   -3.6745    0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -2.3472    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4221   -2.5236   -0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -3.9310    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -2.5255    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    0.0259    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947    1.7572    1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    0.7714    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583    0.9513   -1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  6  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  6  0  0  0
  9  1  1  6  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11996452

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.09
13 0.09
17 0.1
18 0.1
2 -0.19
3 -0.19
4 -0.19
42 0.4
5 0.09
7 0.09
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 12 13 hydrophobe
5 5 6 8 10 14 rings
7 2 4 5 6 7 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00B70D2400000001

>  <PUBCHEM_MMFF94_ENERGY>
65.9089

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.402

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17546746196899861311
10967382 1 18410296869582526167
11067466 332 17973474055546978487
11680611 10 17899395752447676072
11680986 33 18411984662955071538
12423570 1 12107780796303842464
12491281 212 16988571203482173257
13027679 85 17043729020306916662
13132413 78 16248295661265883903
13140716 1 18267302213021086192
13172582 1 18408881866905795921
14178342 30 18341045311165914025
15001771 113 17256816018494576933
15309172 13 18409736170355745129
15775835 57 18060139808110729593
15852999 172 18053064519679352577
15881359 60 18117809210272906237
16945 1 18410569591484667180
193761 8 18267028443062632590
20388701 513 17478028914939629184
20510252 161 17838335542345954776
20511035 2 18202002161391238030
20645477 70 18267302024495919909
21061003 4 17836373648719744579
22802520 49 18057625315765895598
2334 1 18122342647159167292
23388829 49 17980746156543864047
23419403 2 15442078171477739535
23559900 14 16609686867121710274
257057 1 17183607807292761607
2748010 2 18411705417076833222
353137 74 17253986966491766445
5084963 1 17985816051909350134
5255222 1 18412822469524794440
528886 8 18411142445600979136
589210 1 17762619890234057524
81228 2 17834389403561408938

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.9
3.1
1.1
1.16
1.76
0.18
-1.04
0.45
-0.5
-0.17
0.21
-0.27
-0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
675.296

>  <PUBCHEM_SHAPE_VOLUME>
185.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
